(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H22ClF9N2O2 — CID 11721475

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11721475) has the molecular formula C28H22ClF9N2O2 and a molecular weight of 624.93 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11721475
• Molecular Formula: C28H22ClF9N2O2
• Molecular Weight: 624.93 g/mol
• Exact Mass: 624.12
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CC(C)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
• InChI: InChI=1S/C28H22ClF9N2O2/c1-13(2)22-7-6-21(29)23(39-22)20-5-4-17(26(30,31)32)10-16(20)12-40-14(3)24(42-25(40)41)15-8-18(27(33,34)35)11-19(9-15)28(36,37)38/h4-11,13-14,24H,12H2,1-3H3/t14-,24-/m0/s1
• InChIKey: ZNOFWMXEWHJAKW-BSEYFRJRSA-N
• XLogP: 9.66
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.93
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11721475) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is ZNOFWMXEWHJAKW-BSEYFRJRSA-N. The full InChI is InChI=1S/C28H22ClF9N2O2/c1-13(2)22-7-6-21(29)23(39-22)20-5-4-17(26(30,31)32)10-16(20)12-40-14(3)24(42-25(40)41)15-8-18(27(33,34)35)11-19(9-15)28(36,37)38/h4-11,13-14,24H,12H2,1-3H3/t14-,24-/m0/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 624.93 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11721475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).